JLJ0262 | 1097640-02-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: JLJ0262
• 英文别名: 5-[(2,6-dichlorophenyl)methyl]-N-[4-(4-pyridylmethoxymethyl)phenyl]-1,3,4-oxadiazol-2-amine；5-[(2,6-dichlorophenyl)methyl]-N-[4-(pyridin-4-ylmethoxymethyl)phenyl]-1,3,4-oxadiazol-2-amine
• CAS: 1097640-02-2
• 化学式: C₂₂H₁₈Cl₂N₄O₂
• 分子量: 441.317
• InChiKey: VOJYHFDFGYAGIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  30
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  73.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-[(4-Iodophenyl)methoxymethyl]pyridine 、 5-[(2,6-Dichlorophenyl)methyl]-1,3,4-oxadiazol-2-amine 在 potassium phosphate 、 copper(l) iodide 、 trans-1,2-Diaminocyclohexane 作用下， 生成 JLJ0262
  参考文献：
  名称：

  Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives

  摘要：

  Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase is being pursued with the assistance of free energy perturbation (FEP) calculations to predict relative free energies of binding. Extension of azole-containing inhibitors into an 'eastern' channel between Phe227 and Pro236 has led to the discovery of potent and structurally novel derivatives. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.006

文献信息

• Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives
  作者：Cheryl S. Leung、Jacob G. Zeevaart、Robert A. Domaoal、Mariela Bollini、Vinay V. Thakur、Krasimir A. Spasov、Karen S. Anderson、William L. Jorgensen

  DOI：10.1016/j.bmcl.2010.03.006

  日期：2010.4

  Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase is being pursued with the assistance of free energy perturbation (FEP) calculations to predict relative free energies of binding. Extension of azole-containing inhibitors into an 'eastern' channel between Phe227 and Pro236 has led to the discovery of potent and structurally novel derivatives. (C) 2010 Elsevier Ltd. All rights reserved.